| |
Search Results
|
|
|
| |
You did not do a search!
|
|
| |
|
|
|
|
| |
Bookmarks
|
|
|
| |
You could bookmark structures if you were logged in!
|
|
| |
|
|
|
| |
Details
|
|
|
| |
This molecule with other stereoconfigurations:
Molecule | 70058415 |
|---|
| Chemical name(s) |
Double bond configurations specified for the bond from:
12
to
13
|
| Chemical formula | C46H70O18 |
| Molecular weight | 911.039 |
| Number of double bond equivalents (DBEs) | 12.0 |
| Number of all rings, size of smallest set of smallest rings | 18, 8 |
| Canonical name(s) |
|
| CAS-Number |
|
| Additional information |
wikidata;
Links from Unichem: ZINC;PubChem Compounds;Nikkaji
|
| Molecule keywords | |
| DOI | |
13C Spectrum | 70060081
Rating: 10 |
|---|
| Type | 13C |
|
Prediction conditions
|
| Program | ACD/Labs C+H NMR Predictors and DB, 2020.1.0 |
| Literature |
|
| Additional comments | ID: 16477; SMILES_ID: Q105167598_484746; multplicities generated from proton count |
| Additional information |
|
| Spectrum categories | acd_lotusv7 |
Type: 13C  
|
|
Atom |
Mult.(coupling const.) |
Prediction
Shift |
| Prediction 0
acd_lotusv7 |
|
1
|
Q |
29.36 |
| 29.57 |
|
2
|
S |
30.23 |
| 30.9 |
|
3
|
Q |
29.36 |
| 30.21 |
|
4
|
T |
36.11 |
| 34.27 |
|
5
|
T |
21.50 |
| 20.6 |
|
6
|
D |
48.16 |
| 47.1 |
|
7
|
S |
208.64 |
| 213.91 |
|
9
|
T |
49.30 |
| 50.4 |
|
10
|
S |
42.21 |
| 42.67 |
|
11
|
Q |
23.80 |
| 22.6 |
|
12
|
S |
149.11 |
| 141.68 |
|
13
|
D |
123.25 |
| 118.13 |
|
14
|
T |
23.77 |
| 26.07 |
|
15
|
D |
47.78 |
| 47.31 |
|
16
|
S |
36.30 |
| 36.2 |
|
17
|
Q |
15.50 |
| 16.61 |
|
18
|
T |
38.20 |
| 36.86 |
|
19
|
T |
25.00 |
| 25.05 |
|
20
|
D |
81.70 |
| 84.12 |
|
22
|
D |
103.42 |
| 103.21 |
|
24
|
D |
74.70 |
| 76.88 |
|
25
|
S |
171.00 |
| 171.86 |
|
28
|
D |
70.40 |
| 71.04 |
|
30
|
D |
73.13 |
| 84.75 |
|
32
|
D |
107.60 |
| 104.26 |
|
34
|
T |
66.85 |
| 66.82 |
|
35
|
D |
69.50 |
| 70.34 |
|
37
|
D |
78.70 |
| 77.38 |
|
39
|
D |
74.57 |
| 74.52 |
|
41
|
D |
81.00 |
| 78.3 |
|
43
|
D |
105.23 |
| 103.64 |
|
45
|
D |
78.77 |
| 75.86 |
|
46
|
T |
61.10 |
| 61.1 |
|
48
|
D |
70.60 |
| 69.87 |
|
50
|
D |
78.37 |
| 74.99 |
|
52
|
D |
75.59 |
| 73.27 |
|
54
|
S |
55.60 |
| 53.94 |
|
55
|
Q |
10.30 |
| 10.78 |
|
56
|
D |
206.90 |
| 209.83 |
|
58
|
D |
47.60 |
| 47.89 |
|
|
Atom |
Mult.(coupling const.) |
Prediction
Shift |
| Prediction 0
acd_lotusv7 |
|
59
|
T |
20.50 |
| 20.86 |
|
60
|
T |
33.45 |
| 35.3 |
|
61
|
S |
40.32 |
| 39.18 |
|
62
|
Q |
17.06 |
| 16.8 |
|
63
|
D |
38.82 |
| 45.0 |
|
64
|
T |
41.90 |
| 46.4 |
|
|
Report incorrect data
Copy molecule link
|
|
| |
|
|
|
|
|
